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PUBCHEM-ZINC05322805

 MMsINC code: MMs03239793
Type: Neutral
Formula: C22H20N4S2
SMILES:   S1C(C(C(=S)N)(C#N)C(C(C#N)C1=N)c1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C22H20N4S2/c1-13-3-7-15(8-4-13)18-17(11-23)20(25)28-19(22(18,12-24)21(26)27)16-9-5-14(2)6-10-16/h3-10,17-19,25H,1-2H3,(H2,26,27)/b25-20+/t17-,18-,19-,22+/m1/s1

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Potential Energy
Epot(MMFF94)=123.348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.562 g/mol  logS: -7.21321  SlogP: 4.88378  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139592  Sterimol/B1: 2.15866  Sterimol/B2: 4.13894  Sterimol/B3: 4.30703
  Sterimol/B4: 9.02743  Sterimol/L: 16.3511 
 
 Surface and Volume Properties
  Accessible surface: 605.807  Positive charged surface: 302.939  Negative charged surface: 302.868  Volume: 380.25
  Hydrophobic surface: 366.536  Hydrophilic surface: 239.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.